2,3,4,5-tetrafluoro-6-hexylbenzoic acid

C13H14F4O2 — CID 22465884

IUPAC2,3,4,5-tetrafluoro-6-hexylbenzoic acid
SMILESCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C13H14F4O2/c1-2-3-4-5-6-7-8(13(18)19)10(15)12(17)11(16)9(7)14/h2-6H2,1H3,(H,18,19)
InChIKeyFPMOSLPFWJTKQM-UHFFFAOYSA-N
MW278.24 g/mol
LogP4.06
Rot. Bonds6

About 2,3,4,5-tetrafluoro-6-hexylbenzoic acid

2,3,4,5-tetrafluoro-6-hexylbenzoic acid (PubChem CID 22465884) has the molecular formula C13H14F4O2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-hexylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-hexylbenzoic acid
PubChem CID22465884
Molecular FormulaC13H14F4O2
Molecular Weight278.24 g/mol
Exact Mass278.09
IUPAC Name2,3,4,5-tetrafluoro-6-hexylbenzoic acid
SMILESCCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C13H14F4O2/c1-2-3-4-5-6-7-8(13(18)19)10(15)12(17)11(16)9(7)14/h2-6H2,1H3,(H,18,19)
InChIKeyFPMOSLPFWJTKQM-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-hexylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-hexylbenzoic acid (CID 22465884) is 2,3,4,5-tetrafluoro-6-hexylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-hexylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-hexylbenzoic acid is CCCCCCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-hexylbenzoic acid?
The InChIKey is FPMOSLPFWJTKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4O2/c1-2-3-4-5-6-7-8(13(18)19)10(15)12(17)11(16)9(7)14/h2-6H2,1H3,(H,18,19).
What are the key properties of 2,3,4,5-tetrafluoro-6-hexylbenzoic acid?
2,3,4,5-tetrafluoro-6-hexylbenzoic acid has a molecular weight of 278.24 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-hexylbenzoic acid is sourced from PubChem (CID 22465884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).